1-(1H-pyrrol-2-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine

C12H9F3N2O — CID 681154

IUPAC1-(1H-pyrrol-2-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine
SMILESFC(F)(F)Oc1ccc(/N=C/c2ccc[nH]2)cc1
InChIInChI=1S/C12H9F3N2O/c13-12(14,15)18-11-5-3-9(4-6-11)17-8-10-2-1-7-16-10/h1-8,16H/b17-8+
InChIKeyXUIVQDHFMGMMRH-CAOOACKPSA-N
MW254.21 g/mol
LogP3.66
Rot. Bonds3

About 1-(1H-pyrrol-2-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine

1-(1H-pyrrol-2-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine (PubChem CID 681154) has the molecular formula C12H9F3N2O and a molecular weight of 254.21 g/mol. Its IUPAC name is 1-(1H-pyrrol-2-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine.

Molecular Properties

Compound Name1-(1H-pyrrol-2-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine
PubChem CID681154
Molecular FormulaC12H9F3N2O
Molecular Weight254.21 g/mol
Exact Mass254.07
IUPAC Name1-(1H-pyrrol-2-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine
SMILESFC(F)(F)Oc1ccc(/N=C/c2ccc[nH]2)cc1
InChIInChI=1S/C12H9F3N2O/c13-12(14,15)18-11-5-3-9(4-6-11)17-8-10-2-1-7-16-10/h1-8,16H/b17-8+
InChIKeyXUIVQDHFMGMMRH-CAOOACKPSA-N
XLogP3.66
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrrol-2-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine?
The IUPAC name of 1-(1H-pyrrol-2-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine (CID 681154) is 1-(1H-pyrrol-2-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine.
What is the SMILES notation for 1-(1H-pyrrol-2-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine?
The canonical SMILES for 1-(1H-pyrrol-2-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine is FC(F)(F)Oc1ccc(/N=C/c2ccc[nH]2)cc1.
What is the InChIKey of 1-(1H-pyrrol-2-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine?
The InChIKey is XUIVQDHFMGMMRH-CAOOACKPSA-N. The full InChI is InChI=1S/C12H9F3N2O/c13-12(14,15)18-11-5-3-9(4-6-11)17-8-10-2-1-7-16-10/h1-8,16H/b17-8+.
What are the key properties of 1-(1H-pyrrol-2-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine?
1-(1H-pyrrol-2-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine has a molecular weight of 254.21 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrrol-2-yl)-N-[4-(trifluoromethoxy)phenyl]methanimine is sourced from PubChem (CID 681154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).